3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide

C16H17F5N4O3S — CID 142796941

IUPAC3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESC[C@@H](NS(=O)(=O)c1cn(C)c(C(N)=O)c1-c1ccnc(C(C)(F)F)c1)C(F)(F)F
InChIInChI=1S/C16H17F5N4O3S/c1-8(16(19,20)21)24-29(27,28)10-7-25(3)13(14(22)26)12(10)9-4-5-23-11(6-9)15(2,17)18/h4-8,24H,1-3H3,(H2,22,26)/t8-/m1/s1
InChIKeyZVPCOUBRVMUGNB-MRVPVSSYSA-N
MW440.39 g/mol
LogP2.53
Rot. Bonds6

About 3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide

3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide (PubChem CID 142796941) has the molecular formula C16H17F5N4O3S and a molecular weight of 440.39 g/mol. Its IUPAC name is 3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
PubChem CID142796941
Molecular FormulaC16H17F5N4O3S
Molecular Weight440.39 g/mol
Exact Mass440.09
IUPAC Name3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESC[C@@H](NS(=O)(=O)c1cn(C)c(C(N)=O)c1-c1ccnc(C(C)(F)F)c1)C(F)(F)F
InChIInChI=1S/C16H17F5N4O3S/c1-8(16(19,20)21)24-29(27,28)10-7-25(3)13(14(22)26)12(10)9-4-5-23-11(6-9)15(2,17)18/h4-8,24H,1-3H3,(H2,22,26)/t8-/m1/s1
InChIKeyZVPCOUBRVMUGNB-MRVPVSSYSA-N
XLogP2.53
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The IUPAC name of 3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide (CID 142796941) is 3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide.
What is the SMILES notation for 3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The canonical SMILES for 3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide is C[C@@H](NS(=O)(=O)c1cn(C)c(C(N)=O)c1-c1ccnc(C(C)(F)F)c1)C(F)(F)F.
What is the InChIKey of 3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
The InChIKey is ZVPCOUBRVMUGNB-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H17F5N4O3S/c1-8(16(19,20)21)24-29(27,28)10-7-25(3)13(14(22)26)12(10)9-4-5-23-11(6-9)15(2,17)18/h4-8,24H,1-3H3,(H2,22,26)/t8-/m1/s1.
What are the key properties of 3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide?
3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide has a molecular weight of 440.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 142796941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).